5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

C35H41F2N7O2S — CID 176890060

IUPAC5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCN(c5nccs5)CC4)C3)c12
InChIInChI=1S/C35H41F2N7O2S/c1-2-26-28(37)6-5-23-17-25(45)18-30(31(23)26)43-13-7-27-29(21-43)39-33(46-22-35-8-3-12-44(35)20-24(36)19-35)40-32(27)41-10-4-11-42(15-14-41)34-38-9-16-47-34/h5-6,9,16-18,24,45H,2-4,7-8,10-15,19-22H2,1H3/t24-,35+/m1/s1
InChIKeyPVIBDDOZDRUANQ-COOREUGTSA-N
MW661.82 g/mol
LogP5.73
Rot. Bonds7

About 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176890060) has the molecular formula C35H41F2N7O2S and a molecular weight of 661.82 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID176890060
Molecular FormulaC35H41F2N7O2S
Molecular Weight661.82 g/mol
Exact Mass661.30
IUPAC Name5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCN(c5nccs5)CC4)C3)c12
InChIInChI=1S/C35H41F2N7O2S/c1-2-26-28(37)6-5-23-17-25(45)18-30(31(23)26)43-13-7-27-29(21-43)39-33(46-22-35-8-3-12-44(35)20-24(36)19-35)40-32(27)41-10-4-11-42(15-14-41)34-38-9-16-47-34/h5-6,9,16-18,24,45H,2-4,7-8,10-15,19-22H2,1H3/t24-,35+/m1/s1
InChIKeyPVIBDDOZDRUANQ-COOREUGTSA-N
XLogP5.73
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176889989
6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 164798933
4-[4-(3-chloro-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170622284
4-[4-(diazepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 176727326
(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 164798948
(3R,5R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-5-hydroxypiperidine-3-carboxamide
CID 164799030
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,8,9,12-tetrazatricyclo[8.5.0.02,8]pentadeca-1,9-dien-11-one
CID 176889978
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
CID 176890077
4-[4-[(2-amino-3-pyridinyl)methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164798977
[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
CID 176890008
[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
CID 176889931
3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazocine-2-carboxamide
CID 176889956

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176890060) is 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCN(c5nccs5)CC4)C3)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is PVIBDDOZDRUANQ-COOREUGTSA-N. The full InChI is InChI=1S/C35H41F2N7O2S/c1-2-26-28(37)6-5-23-17-25(45)18-30(31(23)26)43-13-7-27-29(21-43)39-33(46-22-35-8-3-12-44(35)20-24(36)19-35)40-32(27)41-10-4-11-42(15-14-41)34-38-9-16-47-34/h5-6,9,16-18,24,45H,2-4,7-8,10-15,19-22H2,1H3/t24-,35+/m1/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 661.82 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176890060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).